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annotate tools/rdock/data/sf/RbtInterGridSF.prm @ 5:a2f9c8a46a4b draft default tip

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planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 75f2b4087722
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE Intermolecular scoring function (without SOLVATION, grid-based VDW)
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtInterGridSF.prm#2 $
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4
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5 ################################################################################
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6 # Constant scoring function
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7 # Represents loss of translation, rotational entropy of ligand
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8 SECTION CONST
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9 SCORING_FUNCTION RbtConstSF
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10 WEIGHT +5.4
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11 END_SECTION
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12
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13 ################################################################################
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14 # Rotational scoring function
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15 # Represents loss of torsional entropy of ligand
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16 SECTION ROT
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17 SCORING_FUNCTION RbtRotSF
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18 WEIGHT +1.0
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19 END_SECTION
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20
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21 ################################################################################
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22 # Pseudo SFs for setting up atomic attributes for polar and lipo atoms
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23 SECTION SETUP_POLAR
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24 SCORING_FUNCTION RbtSetupPolarSF
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25 RADIUS 5.0
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26 NORM 25
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27 POWER 0.5
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28 CHGFACTOR 0.5
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29 GUANFACTOR 0.5
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30 END_SECTION
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31
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32 ################################################################################
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33 # Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor)
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34 SECTION POLAR
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35 SCORING_FUNCTION RbtPolarIdxSF
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36 WEIGHT 3.4
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37 R12FACTOR 1.0
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38 R12INCR 0.05
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39 DR12MIN 0.25
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40 DR12MAX 0.6
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41 A1 180.0
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42 DA1MIN 30.0
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43 DA1MAX 80.0
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44 A2 180.0
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45 DA2MIN 60.0
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46 DA2MAX 100.0
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47 INCMETAL TRUE
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48 INCHBD TRUE
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49 INCHBA TRUE
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50 INCGUAN TRUE
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51 GUAN_PLANE TRUE
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52 ABS_DR12 TRUE
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53 GRIDSTEP 0.5
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54 RANGE 4.41
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55 INCR 2.46
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56 ATTR TRUE
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57 LP_OSP2 TRUE
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58 LP_PHI 45
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59 LP_DPHIMIN 15
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60 LP_DPHIMAX 30
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61 LP_DTHETAMIN 20
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62 LP_DTHETAMAX 60
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63 END_SECTION
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64
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65 ################################################################################
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66 # Repulsive polar scoring function (donor-donor, acceptor-acceptor, metal-donor, C.cat-donor etc)
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67 SECTION REPUL
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68 SCORING_FUNCTION RbtPolarIdxSF
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69 WEIGHT 5.0
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70 R12FACTOR 1.0
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71 R12INCR 0.6
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72 DR12MIN 0.25
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73 DR12MAX 1.1
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74 A1 180.0
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75 DA1MIN 30.0
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76 DA1MAX 60.0
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77 A2 180.0
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78 DA2MIN 30.0
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79 DA2MAX 60.0
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80 INCMETAL TRUE
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81 INCHBD TRUE
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82 INCHBA TRUE
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83 INCGUAN TRUE
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84 GUAN_PLANE FALSE
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85 ABS_DR12 FALSE
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86 GRIDSTEP 0.5
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87 RANGE 5.32
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88 INCR 3.51
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89 ATTR FALSE
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90 LP_OSP2 FALSE
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91 END_SECTION
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92
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93 ################################################################################
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94 # Aromatic (pi-pi) scoring function, also used for cation-pi
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95 #SECTION AROM
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96 # SCORING_FUNCTION RbtAromIdxSF
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97 # WEIGHT -1.8
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98 # R12 3.5
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99 # DR12MIN 0.25
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100 # DR12MAX 0.6
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101 # DAMIN 20.0
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102 # DAMAX 30.0
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103 # GRIDSTEP 0.5
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104 # RANGE 4.1
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105 # INCR 4.1
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106 #END_SECTION
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107
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108 ################################################################################
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109 #
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110 # VDW SCORING FUNCTIONS
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111 # Two precalculated grids are loaded with different values of ECUT
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112 # Each is initially disabled
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113 # We also load an indexed-grid version which is enabled
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114 #
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115 SECTION VDW1
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116 SCORING_FUNCTION RbtVdwGridSF
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117 WEIGHT 1.0
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118 GRID _vdw1.grd
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119 SMOOTHED FALSE
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120 ENABLED FALSE
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121 END_SECTION
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122
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123 SECTION VDW5
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124 SCORING_FUNCTION RbtVdwGridSF
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125 WEIGHT 1.0
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126 GRID _vdw5.grd
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127 SMOOTHED FALSE
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128 ENABLED FALSE
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129 END_SECTION
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130
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131 SECTION VDW
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132 SCORING_FUNCTION RbtVdwIdxSF
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133 WEIGHT 1.0
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134 USE_4_8 FALSE
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135 USE_TRIPOS FALSE
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136 RMAX 1.5
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137 ECUT 120.0
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138 E0 1.5
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139 END_SECTION